[difluoro-[5-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]phosphane

C8H13F2N2O2PS — CID 170234834

IUPAC[difluoro-[5-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]phosphane
SMILESCc1cc(C(F)(F)P)nn1CCS(C)(=O)=O
InChIInChI=1S/C8H13F2N2O2PS/c1-6-5-7(8(9,10)15)11-12(6)3-4-16(2,13)14/h5H,3-4,15H2,1-2H3
InChIKeyVWYPXQGTBOOSSB-UHFFFAOYSA-N
MW270.24 g/mol
LogP1.16
Rot. Bonds4

About [difluoro-[5-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]phosphane

[difluoro-[5-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]phosphane (PubChem CID 170234834) has the molecular formula C8H13F2N2O2PS and a molecular weight of 270.24 g/mol. Its IUPAC name is [difluoro-[5-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]phosphane.

Molecular Properties

Compound Name[difluoro-[5-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]phosphane
PubChem CID170234834
Molecular FormulaC8H13F2N2O2PS
Molecular Weight270.24 g/mol
Exact Mass270.04
IUPAC Name[difluoro-[5-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]phosphane
SMILESCc1cc(C(F)(F)P)nn1CCS(C)(=O)=O
InChIInChI=1S/C8H13F2N2O2PS/c1-6-5-7(8(9,10)15)11-12(6)3-4-16(2,13)14/h5H,3-4,15H2,1-2H3
InChIKeyVWYPXQGTBOOSSB-UHFFFAOYSA-N
XLogP1.16
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [difluoro-[5-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]phosphane?
The IUPAC name of [difluoro-[5-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]phosphane (CID 170234834) is [difluoro-[5-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]phosphane.
What is the SMILES notation for [difluoro-[5-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]phosphane?
The canonical SMILES for [difluoro-[5-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]phosphane is Cc1cc(C(F)(F)P)nn1CCS(C)(=O)=O.
What is the InChIKey of [difluoro-[5-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]phosphane?
The InChIKey is VWYPXQGTBOOSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N2O2PS/c1-6-5-7(8(9,10)15)11-12(6)3-4-16(2,13)14/h5H,3-4,15H2,1-2H3.
What are the key properties of [difluoro-[5-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]phosphane?
[difluoro-[5-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]phosphane has a molecular weight of 270.24 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[5-methyl-1-(2-methylsulfonylethyl)pyrazol-3-yl]methyl]phosphane is sourced from PubChem (CID 170234834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).